EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Sarocladilactone A
	Molecular Formula	C31H42O8
	IUPAC Name*	[6-hydroxy-17-[6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-16-yl]acetate
	SMILES	CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(O)C(=O)C32C)C1=C1CCC(C(C)(C)O)OC1=O
	InChI	InChI=1S/C31H42O8/c1-15-19(33)12-13-29(5)21-10-9-18-23(17-8-11-22(28(3,4)37)39-27(17)36)20(38-16(2)32)14-30(18,6)31(21,7)26(35)25(34)24(15)29/h12-13,15,18,20-22,24-25,34,37H,8-11,14H2,1-7H3/b23-17-/t15-,18+,20+,21+,22+,24-,25+,29-,30+,31-/m1/s1
	InChIKey	GWXVBOPCGHPLPP-BIGPXKPTSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Steroid lactones Direct Parent: Steroid lactones	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	542.67	ALogp:	3.5
HBD:	2	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	127.2	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.392

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.942	MDCK Permeability:	0.00001970
Pgp-inhibitor:	1	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.222
30% Bioavailability (F30%):	0.885

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.963	Plasma Protein Binding (PPB):	80.85%
Volume Distribution (VD):	0.484	Fu:	23.27%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.116
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.798
CYP2C9-inhibitor:	0.071	CYP2C9-substrate:	0.071
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.111
CYP3A4-inhibitor:	0.508	CYP3A4-substrate:	0.391

ADMET: Excretion

Clearance (CL):

3.171

Half-life (T1/2):

0.116

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.108
Drug-inuced Liver Injury (DILI):	0.327	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.507	Maximum Recommended Daily Dose:	0.809
Skin Sensitization:	0.033	Carcinogencity:	0.042
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.36

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC003780		0.577			D0X7XG		0.301
ENC003846		0.557			D09WYX		0.289
ENC005154		0.525			D0D2TN		0.283
ENC005236		0.525			D0W2EK		0.269
ENC003847		0.522			D02JNM		0.265
ENC001480		0.479			D04SFH		0.265
ENC005487		0.469			D0F7NQ		0.265
ENC005155		0.460			D08IWD		0.262
ENC003484		0.459			D0K7HU		0.260
ENC005153		0.433			D0D1SG		0.259

*Note: the compound similarity was calculated by RDKIT.